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<p style="margin: 0px;">Hi all,</p>
<p style="margin: 0px;"> </p>
<p style="margin: 0px;">We have been running a lot of simulations on protein ligand interactions, and my settings/setup/mdp files worked great for one system. Then when we moved to a larger and more complicated system we started getting mdrun 1-4 interaction errors in our MD.<span> </span></p>
<p style="margin: 0px;"> </p>
<p style="margin: 0px;">We are running with heavyh and have correctly made our ligands with acpype and edited to have heavyh.</p>
<p style="margin: 0px;">Same setup as our smaller simpler model, but keep getting these:</p>
<p style="margin: 0px;"> </p>
<p style="margin: 0px;">Warning: 1-4 interaction between X and Y at distance 1.804 which is larger than 1-4 table size 1.800 nm.</p>
<p style="margin: 0px;"> </p>
<p style="margin: 0px;">The jobs will continue on and finish but we are worried about the error that could be included with these errors.</p>
<p style="margin: 0px;"> </p>
<p style="margin: 0px;"> </p>
<p style="margin: 0px;">Any help would be appreciated. Also I can attach my mdp files.</p>
<p style="margin: 0px;"><span> </span></p>
<p style="margin: 0px;">Thank you,</p>
<p style="font-family: monospace; white-space: nowrap; margin: 5px 0px 5px 0px;">TJ Mustard<br />
Email: mustardt@onid.orst.edu</p>
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